N-(2,5-dimethyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 521837
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(c(c(cc1C)CN1CCC(C(=O)N2CCCC2)CC1)C)NC(=O)C
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-12-18(15(2)23(14)20-16(3)24)13-21-10-6-17(7-11-21)19(25)22-8-4-5-9-22/h12,17H,4-11,13H2,1-3H3,(H,20,24)
• InChIKey: CZFMXSNTUBNTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrrol-1-yl)acetamide
• 别名: N-(2,5-dimethyl-3-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.825462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6813633
• LogD (pH = 7.4): -0.9448368
• Log P: 0.2543943
• 摩尔折射率: 101.474 cm^3
• 极化性: 37.980583 Å^3
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 4